methyl[(2E)-3-phenylprop-2-en-1-yl](4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

• ChemBase ID: 660397
• Molecular Formular: C18H23N3
• Molecular Mass: 281.39532
• Monoisotopic Mass: 281.18919775
• SMILES: c1(n[nH]c2c1CCCC2)CN(C/C=C/c1ccccc1)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCC2)C/C=C/c1ccccc1
• InChI: InChI=1S/C18H23N3/c1-21(13-7-10-15-8-3-2-4-9-15)14-18-16-11-5-6-12-17(16)19-20-18/h2-4,7-10H,5-6,11-14H2,1H3,(H,19,20)/b10-7+
• InChIKey: CEJZMLHQRICOGF-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(2E)-3-phenylprop-2-en-1-yl](4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC Traditional name: methyl[(2E)-3-phenylprop-2-en-1-yl](4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• Synonyms: (2E)-N-methyl-3-phenyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)prop-2-en-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.422794
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.304469
• LogD (pH = 7.4): 3.6941197
• Log P: 3.851035
• Molar Refractivity: 90.2108 cm^3
• Polarizability: 33.81663 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.35
• LOG S: -3.96
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5